Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert March 2022 Quantum Chemistry My Settings Atomistic simulation of shear flow of linear alkane and polyethylene liquids: A 50-year retrospective    Brian J. Edwards, M. Hadi Nafar Sefiddashti, and Bamin Khomami Journal of Rheology 66, 415 (2022) Read the article → Acoustic far-field prediction based on near-field measurements by using several different holography algorithms  Tongyang Shi, J. Stuart Bolton, and Weimin Thor The Journal of the Acoustical Society of America 151, 2171 (2022) Read the article → Open quantum system dynamics and the mean force Gibbs state      A. S. Trushechkin, M. Merkli, J. D. Cresser, and J. Anders AVS Quantum Sci. 4, 012301 (2022) Read the article → Docking effects of curcuminoid ligands on protein L stability using molecular dynamics simulation with temperature variations  Fahmi Rahmatia, Tony Sumaryada, Setyanto Tri Wahyudi, and Hendradi Hardhienata AIP Conference Proceedings 2391, 030002 (2022) Read the article → Self-diffusiophoresis of Janus particles that release ions  Evgeny S. Asmolov, Tatiana V. Nizkaya, and Olga I. Vinogradova Physics of Fluids 34, 032011 (2022) Read the article → Numerical simulations of gas puff imaging using a multi-component model of the neutral–plasma interaction in the tokamak boundary    A. Coroado, and P. Ricci Physics of Plasmas 29, 032511 (2022) Read the article → Design of real-time data acquisition system for interferometer-based electron density diagnostics on EAST  Y. Yao, W. Li, Y. Zhang, Y. Song, H. Liu, and Y. Jie Review of Scientific Instruments 93, 034705 (2022) Read the article → Unveiling pathways of oxytetracycline degradation induced by cold atmospheric plasma    Xi Yao, Jin-Sen Guo, and Yuan-Tao Zhang AIP Advances 12, 035046 (2022) Read the article → High-field magnetization studies and their analysis in RFe11Ti and RFe11TiH1 rare-earth intermetallics (an example: HoFe11TiHx, x = 0 and 1)    N. V. Kostyuchenko, I. S. Tereshina, E. A. Tereshina-Chitrova, Y. Skourski, M. Doerr, A. K. Zvezdin, and H. Drulis AIP Advances 12, 035050 (2022) Read the article → High density hexagonal MTJ array with 72 nm pitch and 30 nm CD by using advanced DRAM patterning solution and ion beam etch    Xiaoguang Wang, Deyuan Xiao, J. P. Huang, Tzunghan Lee, Yuhong Zheng, Kanyu Cao, Kaifeng Dong, and Fang Jin AIP Advances 12, 035152 (2022) Read the article → Anomalous magnetic properties of GdCrTiO5 nanoparticles    B. Bharati, P. Mohanty, C. J. Sheppard, and A. R. E. Prinsloo AIP Advances 12, 035245 (2022) Read the article → Accuracy of some useful closure relations in combination with the reference interaction site model theory for fluids of single component diatomic molecules      Tatsuhiko Miyata, Shohei Murata, Megumi Sakamoto, and Yasushi Sasaki AIP Advances 12, 035248 (2022) Read the article → Berry-phase interpretation of thin-film micromagnetism    R. Skomski, B. Balasubramanian, A. Ullah, C. Binek, and D. J. Sellmyer AIP Advances 12, 035341 (2022) Read the article → Cost effective modification of SmCo5-type alloys    Georgios Sempros, Charalampos Sarafidis, Stefanos Giaremis, Joseph Kioseoglou, and Margarit Gjoka AIP Advances 12, 035343 (2022) Read the article → Ultrafast probing of plasma ion temperature in proton–boron fusion by nuclear resonance fluorescence emission spectroscopy    T.-T. Qin, W. Luo, H.-Y. Lan, and W.-M. Wang Matter and Radiation at Extremes 7, 035901 (2022) Read the article → Computational simulations of radiolabeled compounds on toxoplasma gondii TS-DHFR using Autodock 4  Yanuar Setiadi, Maula Eka Sriyani, Muhamad Basit Febrian, and Badra Sanditya Rattyananda AIP Conference Proceedings 2391, 050015 (2022) Read the article → Molecular docking studies to find a natural inhibitor against dengue  Aayaz Mohsin, and Kriti Bhandari AIP Conference Proceedings 2424, 060006 (2022) Read the article → Optical behaviour of CuO/Ag thin film, prepared by RF-sputtering method at 13.56 Mhz, applicated as photocatalic degradation of methylene blue dye waste  Trimardji Atmono, Andre Yoan Setyanjana, and Asih Melati AIP Conference Proceedings 2391, 090027 (2022) Read the article → Jarzynski equality on work and free energy: Crystal indentation as a case study  Javier Varillas, Giovanni Ciccotti, Jorge Alcalá, and Lamberto Rondoni J. Chem. Phys. 156, 114118 (2022) Read the article → Observation and modeling of bound-free transitions to the X1Σ+ and a3Σ+ states of KCs  V. Krumins, A. Kruzins, M. Tamanis, R. Ferber, V. V. Meshkov, E. A. Pazyuk, A. V. Stolyarov, and A. Pashov J. Chem. Phys. 156, 114305 (2022) Read the article → Spin-state-controlled chemi-ionization reactions between metastable helium atoms and ground-state lithium atoms  Tobias Sixt, Frank Stienkemeier, and Katrin Dulitz J. Chem. Phys. 156, 114306 (2022) Read the article → A direct approach to calculate the temperature dependence of the electronic relaxation time in 2D semiconductors from Boltzmann transport theory  Raphael M. Tromer, Luiz Felipe C. Pereira, M. S. Ferreira, and M. G. E. da Luz Journal of Applied Physics 131, 115704 (2022) Read the article → A note on perturbation-adapted perturbation theory  Péter R. Surján, Dóra Kőhalmi, and Ágnes Szabados J. Chem. Phys. 156, 116102 (2022) Read the article → Rapid scan ESR: A versatile tool for the spin relaxation studies at (sub)THz frequencies      O. Laguta, A. Sojka, A. Marko, and P. Neugebauer Appl. Phys. Lett. 120, 120502 (2022) Read the article → Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges      M. Pineda, and M. Stamatakis J. Chem. Phys. 156, 120902 (2022) Read the article → Rapid scanning explores high-frequency spin relaxation without the hassle  Rapid scan electron spin resonance avoids the need for high power sources, allows for flexible spectroscopy Avery Thompson Scilight 2022, 121107 (2022) Read the article → Stoichiometry-dependent surface electronic structure of SrTiO3 films grown by hybrid molecular beam epitaxy  Dooyong Lee, Fengdeng Liu, Tristan K. Truttmann, Scott A. Chambers, and Bharat Jalan Appl. Phys. Lett. 120, 121604 (2022) Read the article → Tungsten-oxide frameworks with visible light absorption: An ab initio study  Ruijie Wu, Jingyun Zou, Bei Gao, Chunlan Ma, and Xiaohua Zhang Appl. Phys. Lett. 120, 121901 (2022) Read the article → Lightly strained germanium quantum wells with hole mobility exceeding one million    M. Lodari, O. Kong, M. Rendell, A. Tosato, A. Sammak, M. Veldhorst, A. R. Hamilton, and G. Scappucci Appl. Phys. Lett. 120, 122104 (2022) Read the article → Band structure and polarization effects in photothermoelectric spectroscopy of a Bi2Se3 device  Seyyedesadaf Pournia, Giriraj Jnawali, Ryan F. Need, Howard E. Jackson, Stephen D. Wilson, and Leigh M. Smith Appl. Phys. Lett. 120, 122110 (2022) Read the article → Electronic structure and open-orbit Fermi surface topology in isostructural semimetals NbAs2 and W2As3 with extremely large magnetoresistance    Rui Lou, Yiyan Wang, Lingxiao Zhao, Chenchao Xu, Man Li, Xiaoyang Chen, Anmin Zhang, Yaobo Huang, Chao Cao, Genfu Chen, Tianlong Xia, Qingming Zhang, Hong Ding, and Shancai Wang Appl. Phys. Lett. 120, 123101 (2022) Read the article → Spin–orbit torque controlled stochastic oscillators with synchronization and frequency tunability    Punyashloka Debashis, Aman K. Maskay, Pramey Upadhyaya, and Zhihong Chen Journal of Applied Physics 131, 123901 (2022) Read the article → Efficient and automated quantum chemical calculation of rovibrational nonresonant Raman spectra  Sebastian Erfort, Martin Tschöpe, and Guntram Rauhut J. Chem. Phys. 156, 124102 (2022) Read the article → UREMP, RO-REMP, and OO-REMP: Hybrid perturbation theories for open-shell electronic structure calculations  Stefan Behnle, and Reinhold F. Fink J. Chem. Phys. 156, 124103 (2022) Read the article → Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient  Junjie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, and Yihan Shao J. Chem. Phys. 156, 124104 (2022) Read the article → Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters  Matheus N. Collacique, Vivianne K. Ocampo-Restrepo, and Juarez L. F. Da Silva J. Chem. Phys. 156, 124106 (2022) Read the article → A deep potential model with long-range electrostatic interactions      Linfeng Zhang, Han Wang, Maria Carolina Muniz, Athanassios Z. Panagiotopoulos, Roberto Car, and Weinan E J. Chem. Phys. 156, 124107 (2022) Read the article → Chlorine dioxide: An exception that proves the rules of localized chemical bonding  Frank Weinhold J. Chem. Phys. 156, 124303 (2022) Read the article → Spectroscopic characterization of the a3Π state of aluminum monofluoride    N. Walter, M. Doppelbauer, S. Marx, J. Seifert, X. Liu, J. Pérez-Ríos, B. G. Sartakov, S. Truppe, and G. Meijer J. Chem. Phys. 156, 124306 (2022) Read the article → Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals  Lu Rao, and Fan Wang J. Chem. Phys. 156, 124308 (2022) Read the article → Intrinsic viscuit probability distribution functions for transport coefficients of liquids and solids    D. M. Heyes, and D. Dini J. Chem. Phys. 156, 124501 (2022) Read the article → Camel back shaped Kirkwood–Buff integrals  Aurélien Perera, Martina Požar, and Bernarda Lovrinčević J. Chem. Phys. 156, 124503 (2022) Read the article → Two-step nucleation in confined geometry: Phase diagram of finite particles on a lattice gas model    Jacob Holder, Ralf Schmid, and Peter Nielaba J. Chem. Phys. 156, 124504 (2022) Read the article → Gas–liquid transition of van der Waals fluid confined in fluctuating nano-space  Hongguang Zhang, Changsheng Chen, Xianren Zhang, and Masao Doi J. Chem. Phys. 156, 124701 (2022) Read the article → A combined helium atom scattering and density-functional theory study of the Nb(100) surface oxide reconstruction: Phonon band structures and vibrational dynamics  Alison A. McMillan, Caleb J. Thompson, Michelle M. Kelley, Jacob D. Graham, Tomás A. Arias, and S. J. Sibener J. Chem. Phys. 156, 124702 (2022) Read the article → AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules  Eugen Hruska, Ariel Gale, Xiao Huang, and Fang Liu J. Chem. Phys. 156, 124801 (2022) Read the article → Passive underwater acoustic barcodes using Rayleigh wave resonance    Yanling Zhou, Jun Fan, Jinfeng Huang, and Bin Wang Journal of Applied Physics 131, 124901 (2022) Read the article → Reversible cross-linking facilitates the formation of critical nucleus in binary polymer blends  Xinxiang Chen, Shuanhu Qi, and Dadong Yan J. Chem. Phys. 156, 124903 (2022) Read the article → Assessing models of force-dependent unbinding rates via infrequent metadynamics  Willmor J. Peña Ccoa, and Glen M. Hocky J. Chem. Phys. 156, 125102 (2022) Read the article → Tritium segregation to vacancy-type basal dislocation loops in α-Zr from molecular dynamics simulations  R. Skelton, C. Nowak, X. W. Zhou, and R. A. Karnesky Journal of Applied Physics 131, 125103 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. 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